2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile

C26H30N6 — CID 118292234

IUPAC2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile
SMILESN#CCC1(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)CN(c2ncccc2C#N)C1
InChIInChI=1S/C26H30N6/c27-11-10-26(18-31(19-26)25-22(16-28)7-4-12-29-25)32-13-8-20(9-14-32)17-30-24-15-23(24)21-5-2-1-3-6-21/h1-7,12,20,23-24,30H,8-10,13-15,17-19H2/t23-,24+/m0/s1
InChIKeyCTZRQHBOAPYTEO-BJKOFHAPSA-N
MW426.57 g/mol
LogP3.28
Rot. Bonds7

About 2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile

2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 118292234) has the molecular formula C26H30N6 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile
PubChem CID118292234
Molecular FormulaC26H30N6
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC Name2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile
SMILESN#CCC1(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)CN(c2ncccc2C#N)C1
InChIInChI=1S/C26H30N6/c27-11-10-26(18-31(19-26)25-22(16-28)7-4-12-29-25)32-13-8-20(9-14-32)17-30-24-15-23(24)21-5-2-1-3-6-21/h1-7,12,20,23-24,30H,8-10,13-15,17-19H2/t23-,24+/m0/s1
InChIKeyCTZRQHBOAPYTEO-BJKOFHAPSA-N
XLogP3.28
TPSA78.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile (CID 118292234) is 2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile is N#CCC1(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)CN(c2ncccc2C#N)C1.
What is the InChIKey of 2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CTZRQHBOAPYTEO-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H30N6/c27-11-10-26(18-31(19-26)25-22(16-28)7-4-12-29-25)32-13-8-20(9-14-32)17-30-24-15-23(24)21-5-2-1-3-6-21/h1-7,12,20,23-24,30H,8-10,13-15,17-19H2/t23-,24+/m0/s1.
What are the key properties of 2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile?
2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 426.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 118292234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).